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“Capture-activation-recapture” mechanism-guided design of double-atom catalysts for electrocatalytic nitrogen reduction

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Journal of Energy Chemistry 2024年第9期96卷 437-447页

作者： Cheng He Shiqi Yan Wenxue Zhang State Key Laboratory for Mechanical Behavior of materials School of Materials Science and EngineeringXi’an Jiaotong UniversityXi’an 710049ShaanxiChina school of {1. science and engineering Chang’an UniversityXi’an 710064ShaanxiChina

Compared with the traditional industrial nitrogen fixation, electrocatalytic methods, especially those utilizing double-atom catalysts containing nonmetals, can give good consideration to the economy and environmental protection. However, the existing “acceptance-donation” mechanism is only applicable to bimetallic catalysts and nonmetallic double-atom catalysts containing boron atoms. Herein, a novel “capture-activation-recapture” mechanism for metal-nonmetal double-atom catalyst is proposed to solve the problem by adjusting the coordination environments of nonmetallic atoms and utilizing the activation effect of metal atoms on nitrogen. Based on this mechanism, the nitrogen reduction reaction (NRR) activity of 48 structures is calculated by density functional theory calculation, and four candidates are selected as outstanding electrocatalytic nitrogen reduction catalysts: Si-Fe@NG (U_(L) = –0.1. V), Si-Co@NG (U_(L)= –0.1. V), Si-Mo@BP1.(U_(L) = 0 V), and Si-Re@BP1.(U_(L) = –0.02 V). The analyses of electronic properties further confirm “capture-activation-recapture” mechanism and suggest that the difference in valence electron distribution between metal and Si atoms triggers the activation of N≡N bonds. In addition, a machine learning approach is utilized to generate an expression and an intrinsic descriptor that considers the coordination environment to predict the limiting potential. This study offers profound insight into the synergistic mechanism of TM and Si for NRR and guidance in the design of novel double-atom nitrogen fixation catalysts.

关键词： "Capture-activation-recapture"mechanism Double-atom catalyst Nitrogen reduction reaction Density functional theory

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Influence of erbium addition on microstructure and performances of AlSi1.Mg alloy prepared by selective laser melting

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Journal of Rare Earths 2024年第10期42卷 1988-1994页

作者： Bin Chen Fuzhu Wang Shiming Ren Peng Xia Zhipeng Wang Jianfei Hao Zhiping Chen Runxia Li Hongxiang Jiang Research Institute of Interdisciplinary science&{1. of materials science and engineering Dongguan University of TechnologyDongguan523808 China College of materials {1. and engineering Shenzhen UniversityShenzhen518060China Shi-Changxu Innovation Center for Advanced materials Institute of Metal ResearchChinese Academy of SciencesShenyang1i0016China school of {1. science and engineering University of Science and Technology of ChinaShenyang110016China

The effect of rare earth addition on the microstructure and mechanical performances of as-cast and wrought Al alloys has been attracting increasing attention *** earth addition has great potential in modifying the structure and improving the properties of ***,there are currently few reports about the effect of rare earth addition on the microstructure and performances of Al alloys prepared via selective laser ***,AlSi1.Mg alloys were manufactured using selective laser melting,and the effect of Er addition was *** results indicate that Er addition leads toα-Al refinement and modifies the minority Si *** formation of the Al_(3)Er phase induced by Er addition enhances the stren gth of the *** of the Si phase also increases *** strategy can help improve the mechanical performance of alum inum alloys prepared via selective laser melting.

关键词： Aluminum alloy Selective laser melting Rare earths Er Microstructure Tensile performance

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Nanocavity enriched CuPd alloy with high selectivity for CO_(2) electroreduction toward C_(2)H_(4)

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Rare Metals 2024年第4期43卷 1513-1523页

作者： Ze-Yu Zhang Hai-Bin Wang Fei-Fei Zhang Jing-Wei Li Xin-Zhuo Hu Si-Wei Yan Yi-Ming Bai Xun Zhang Gu-Rong Shen Peng-Fei Yin Jing Yang Cun-Ku Dong Jing Mao Hui Liu Xi-Wen Du Institute of New-Energy materials School of Materials Science and EngineeringTianjin UniversityTianjin300350China

Electrocatalysis of CO_(2)reduction reaction is an effective way to convert CO_(2)into high value-added products,but the selectivity of Cu-based catalysts for C2+products needs to be improved due to the high energy barrier of C-C ***,a viable catalyst design strategy to decrease energy barrier of C-C coupling should be put ***,a nanocavity-enriched CuPd single atom alloy(CuPd SAA)catalyst is designed to promote CC coupling *** faradaic efficiency of CuPd SAA for ethylene and C_(2+)reaches 75.6%and 85.7%at-0.7 V versus reversible hydrogen electrode(RHE),*** on the results given by in situ characterization,the porous hollow structure dramatically increases the ratio of the linear-bond*CO,thus enhancing the faradaic efficiency for *** functional theory(DFT)calculation reveals that the Pd doping can regulate the electronic structure of neighboring Cu atoms to decrease the energy barrier of C-C coupling,further improving the faradaic *** work provides a new idea for designing catalyst with high selectivity for ethylene.

关键词： Adsorption configuration C-C coupling CO_(2) electrocatalysis Ethylene Single atom alloy

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Biomimicking synovial joints trans-scale structured AgQDs/MXene/SiOC achieving macroscale high lubrication and superior wear resistance

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Journal of materials {1. & Technology 2024年第7期174卷 63-73页

作者： Yu Zhao Hui Mei Peng Chang Yubo Yang Laifei Cheng Litong Zhang science and Technology on Thermostructural Composite {1. Laboratory School of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi’an710072China school of Textile {1. and engineering Xi’an Polytechnic UniversityXi’an710048China

Naturally optimized successful synovial joints with lightweight,high load-carrying,ultra-low friction and wear have attracted tribological communities to constantly imitate and *** impressive advances in cartilage lubrication,extending such extraordinary performance advantages to macroscale solid lubrication remains a ***,inspired by the fascinating interplay of synovial joints,a novel kind of trans-scale hierarchical structured ceramic-based composite was ***-ducing microscale Ag microspheres(AgMs)“cartilage”layer and nanoscale Ag quantum dots/MXene(AgQDs/MXene)“synovial fluid”into the interior and exterior of printed macroscale SiOC“hard bone”realistically restores the gradient structure of synovial joint *** resulted composite with ideal compressive strength(70.44 MPa)can achieve a 60.53%friction reduction and a low wear rate(2.05×1.^(−6)mm 3 N^(−1.m^(−1.)in dry tribo-contact for 3600 sliding cycles,while also maintaining considerable low friction(∼0.1.)over 1.,000 sliding cycles and long-term stable lubrication(∼0.1.)for up to 50,000 re-ciprocating *** extraordinary performance can be explained by the division of macro contacts,full loading of AgMs and AgQDs/MXene,abrasive debris capture and removal,as well as the shear rolling effect induced by friction *** work opens a new avenue to develop structural lubricating mate-rials for complex engineering applications.

关键词： 3D printing Synovial joints trans-scale structure AgQDs/MXene/SiOC High lubrication Superior wear resistance

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K doping stabilizes three-dimensional K0.2Na1.3Mn0.5O2-δ as high-performance cathode for sodium-ion batteries

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Rare Metals 2024年第10期43卷 5030-5038页

作者： Jia-Hao Xu You-Huan Zhu Wei-Min Yang Hua Cheng Zhou-Guang Lu Industrial Training Center Shenzhen Polytechnic University Department of materials {1. and engineering Southern University of Science and Technology school of {1. science and Environmental engineering Shenzhen Polytechnic University

It is a difficult challenge to simultaneously employ the cationic and anionic redox chemistry in cathode materials for sodium-ion batteries with high *** though layered oxides （classified as two-dimensional oxides） demonstrate excellent promise in the high discharge capacity,their poor oxygen transformation via redox reactions is limited by crystal ***,a doping strategy was conceived to tackle this issue and increase redox efficiency.K doping was applied to transform the two-dimensional Na1.3Mn0.7O2（NMO） to threedimensional K0.2Na1.3Mn0.5O2（KNMO）,preventing the irreversible phase shift and preserving the crystal structure’s stability while *** this modification treatment,KNMO features manganese and oxygen reactive sites,delivering a promising energy density of 1.0mAh·g-1.t 5 mA·g-1.n the 2.0–4.5 V voltage range (vs71.4 mAh·g-1.or the pristine NMO).Moreover,it displays improved capacity retention of more than 83.5% after 50cycles at 50 mA·*** results demonstrated that doped intercalation oxides were promising for redox oxygen transformation in sodium-ion batteries.

关键词： High-performance cathode Metal ion dopings Sodium-ion batteries Three-dimensional structure

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Interface structure of α-Mg/1.H-LPSO:First-principles prediction and experimental study

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Journal of Rare Earths 2024年第9期42卷 1792-1799,I0006页

作者： Yuan Shi Xiaohua Zhang Hongyan Yue Chao Li school of {1. science and Chemical engineering Harbin University of Science and TechnologyHarbin150040China

The interfacial structure of the α-Mg/1.H-LPSO phase in rare earth-including magnesium alloy was investigated via high-angle annular dark-field scanning transmission electron microscopy(HAADFSTEM) imaging and first-principles calculations of density-functional *** possible interfacial models were constructed according to the different terminations of the LPSO phase,and the corresponding interfacial energies were calculated,from which the four most stable structures(Terl-MgY-hollow,Ter2-Zn-hollow,Ter3-MgYII-hollow and Ter4-Mg-bridge) were *** interfacial phase diagrams related to the Y chemical potentials were obtained from the calculations,and the most stable interfacial structure was ***-MgY-hollow and Ter2-Zn-hollow have the lowest interfacial energies in the range of-0.7 eV 1.45 J/m^(2) for the interface model of α-Mg and 1.H-LPSO phase structure with Ter2-Zn-hollow termination.

关键词： Rare earths Magnesium alloy HAADF-STEM LPSO First-principles Interface

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Grain refinement of 5A06 aluminum alloy welds caused by tungsten inert gas welding arc characteristics under Ar-He alternating gas supply conditions:a coupled method of water-cooled copper plate test/numerical simulation

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Journal of Iron and Steel Research International 2024年第3期31卷 767-777页

作者： Hong-bin Dai Jian Miao Jia-xin Lin school of {1. science and engineering Harbin University of Science and TechnologyHarbin 150040HeilongjiangChina

The welding arc,as a carrier for the conversion of electrical energy to thermal energy,has a direct impact on the quality of welding by its properties and *** the tungsten inert gas(TIG)welding process under the condition of Ar-He alternating gas supply,the arc is alternately converted between Ar arc and He arc with an alternating gas supply cycle,which has obvious arc change *** FLUENT software was used to numerically simulate the characteristics of the TIG arc under the condition of alternating gas supply,and the arc temperature field,arc pressure,electric potential and current density distribution under the condition of alternating gas supply were *** with the real-time data of arc pressure measured by the water-cooled copper plate with holes,it is proved that the TIG arc has obvious dynamic characteristics under the condition of Ar-He alternating gas *** unique dynamic TIG arc acts on the 5A06 aluminum alloy weld,causing the molten pool to stir,resulting in uniform microstructure and grain refinement at the weld,and thereby improving the mechanical properties of the welded joint.

关键词： Alternating gas supply Grain refinement Numerical simulation Tungsten argon arc morphology Microstructure Mechanical property

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MoS2-based anode materials for lithium-ion batteries:Developments and perspectives

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Particuology 2024年第4期87卷 240-270页

作者： Lianyu Zhao Yishan Wang Chuncheng Wei Xiaoxiao Huang Xueqian Zhang Guangwu Wena school of {1. science and engineering Shandong University of TechnologyZibo255000China schoolof {1. science and engineering Harbin Institute of TechnologyHarbin10001China

In recent years,significant progress has been achieved in the creation of innovative functional materials for energy storage and *** to their distinct physicochemical characteristics,ultrathin nanosheets composed of common layered transition metal sulfide materials(MoS2)have demonstrated promise as high-capacity anode materials for lithium-ion batteries(LIBs).Nevertheless,their practical application is severely limited by the tendency of monolayer nanosheets to restack due to strong van der Waals forces,dramatic volume changes during successive cycles,and low intrinsic *** research advances have shown that composite structures and nanowire morphologies with specific morphologies effectively overcome these *** paper reviews the recent research progress on molybdenum disulfide-based composites as anode materials for LIBs and discusses in detail the struc-tural characteristics of pure molybdenum disulfide and other composite forms of molybdenum *** addition,the phase engineering,defect engineering,and lithium storage mechanisms of molybdenum disulfide and the synthesis of molybdenum disulfide-based nanocomposites by different preparation methods are focused ***,we review the design(structure),recent developments,and challenges of novel anode materials and consider their electrochemical performance in Li-ion batteries.

关键词： Lithium-ion battery MoS_(2)-Based anode composites Synthesis methods Defect engineering Lithium storage mechanism

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Boosting sodium-storage properties of hierarchical Na_(3)V_(2)(PO_(4))_(3)@C micro-flower cathodes by tiny Cr doping:The effect of“four ounces moving a thousand pounds”

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Nano Research 2024年第1期17卷 235-244页

作者： Yongjia Wang Guoshuai Su Xiaoying Li Linrui Hou Longwei Liang Changzhou Yuan school of {1. science&engineering University of JinanJinan 250022China

Na_(3)V_(2)(PO_(4))_(3)(NVP),as a great potential cathode candidate for Na-ion batteries(NIBs),has attracted enormous interest due to its three-dimensional(3D)large open framework for convenient Na+transport,yet its practical application is still limited by its inferior electron conductivity and sluggish Na+diffusion ***,the tiny Cr doped hierarchical NVP micro-flower cathodes(i.e.,Na_(3)V_(2-x)Crx(PO_(4))_(3)@C,x≤0.1.,which are self-assembled with single-crystal nanoflake subunits in-situ coated with carbon nano-shell,are designed and fabricated via a scalable *** optimized cathode,i.e.,Na_(3)V_(1.94)Cr_(0.06)(PO_(4))_(3)@C(NVCP-6),was endowed with more electro-active Na(2)sites and higher electronic/ionic conductivity for efficient sodium *** from these competitive merits,the NVCP-6,when evaluated as a cathode towards NIBs,exhibits an ultrahigh-rate capability of 99.8 mAh·g^(-1.at 200 C and superior stability of 82.2%over 7300 cycles at 50 ***,the NVCP-6 based full NIBs display remarkable electrochemical properties in terms of both high-rate capacities and long-duration cycling properties at different temperatures(-20–50°C).The contribution,i.e.,the design of“four ounces can move a thousand pounds”,here will promote the practical industrial application of NVP towards advanced NIBs.

关键词： Na_(3)V_(2)(PO_(4))_(3)cathode tiny Cr doping active Na sites ultrahigh-rate capability Na-ion batteries

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Effect of VEGF/GREDVY Modified Surface on Vascular Cells Behavior

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Journal of Wuhan University of Technology(materials {1.) 2024年第1期39卷 244-254页

作者：魏来 TAN Jianying LI Li WANG Huanran LIU Sainan ZENG Zheng LIU Tao WANG Jian 陈俊英 WENG Yajun school of {1. science and engineering Southwest Jiaotong UniversityChengdu 610031 China

We synthesized B-He/B-GREDVY and immobilized them on avidin-coated *** examine the immobilization of molecules in the material, the following experiments were performed:fluorescein isothiocyanate(FITC) fluorescence staining, water contact angle and atomic force microscopy(AFM) measurements. Besides, the biological evaluation experiments were also performed, such as platelets adhesion and activation, the culturing of smooth muscle cells(SMC) and endothelial cells(EC). These experimental results show that the modified surfaces could prevent the hyperproliferation of SMC, and promote the proliferation and migration of EC and EPC. Furthermore, the adding of VEGF improved the EC adhesion in a dynamic environment. Generally, it is expected that the modified surfaces could be used to accelerate the formation of the newly endothelial layer for the construction of platforms for coronary artery stent therapy.

关键词： biotin-GREDVY VEGF anticoagulation endothelial cells endothelial progenitor cells

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